On Mon, 2020-10-26 at 14:38 +0000, Omer Mutasim wrote: > Dear Dr. Michal > I have relaxed both initial and final structure with forc_conv_thr = > 1.0e-03 , > but after running NEB , it increased to the above-mentioned values > (0.02 & 0.03).
Which is OK, because the unit of force in pw.x is Ry/Bohr, while in neb.x it is eV/Angstrom; note that 0.001 Ry/Bohr = 0.026 eV/Angs. This implies that your 1st and last images with the errors of about 0.02 eV/Angs are converged within the defaults of pw.x. Best regards, Tone Kokalj -- Jožef Stefan Institute, Ljubljana, Slovenia _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
